[DFTB-Plus-User] 'Failure in dsygvd routine' error during relaxation

[Vinay Hegde]

Dear Jan,

Thanks. I was actually trying to freeze-in an unstable phonon mode and
then fully relax the system. I realize now that I did not freeze-in the
corresponding mode correctly and that may have resulted in an
unphysical configuration, and the subsequent error.

Thanks for the help!
Vinay

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Vinay Ishwar Hegde
Graduate Student
Theoretical Sciences Unit (TSU)
Jawaharlal Nehru Centre for Advanced Scientific Research (JNCASR)
Jakkur, Bangalore 560 064
Email: vinayhegde at jncasr.ac.in
Phone: +91-96639-92336